GENERAL INFO

Title: 000097091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.183831200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 -2.0711 1.0394 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6678 -73.5048 -78.5768 14.6696 -7.8805 -2.7928

JOB |

Energies

Energy Value Units
SCF Done: -974.183824361 Eh
Zero-point correction 0.147416 Eh
Thermal correction to Energy 0.158701 Eh
Thermal correction to Enthalpy 0.159646 Eh
Thermal correction to Gibbs Free Energy 0.108563 Eh
Sum of electronic and zero-point Energies -974.036408 Eh
Sum of electronic and thermal Energies -974.025123 Eh
Sum of electronic and thermal Enthalpies -974.024179 Eh
Sum of electronic and thermal Free Energies -974.075262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 2.2990 0.0106 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9785 -66.9679 -79.7814 13.3783 0.0632 -0.0199

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